PubChemLite - Schembl2629198 (C25H25N7O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=NC(=N5)C)OC

InChI

InChI=1S/C25H25N7O4/c1-15-13-30(9-10-31(15)24(34)17-7-5-4-6-8-17)25(35)22(33)18-11-26-21-20(18)19(36-3)12-27-23(21)32-14-28-16(2)29-32/h4-8,11-12,14-15,26H,9-10,13H2,1-3H3/t15-/m1/s1

InChIKey

RCCUCBXKPONALE-OAHLLOKOSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	488.20408	215.0
[M+Na]+	510.18602	221.6
[M-H]-	486.18952	220.2
[M+NH4]+	505.23062	215.8
[M+K]+	526.15996	215.0
[M+H-H2O]+	470.19406	202.5
[M+HCOO]-	532.19500	223.6
[M+CH3COO]-	546.21065	220.4
[M+Na-2H]-	508.17147	209.2
[M]+	487.19625	215.6
[M]-	487.19735	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.20408

215.0

[M+Na]+

510.18602

221.6

[M-H]-

486.18952

220.2

[M+NH4]+

505.23062

215.8

[M+K]+

526.15996

215.0

[M+H-H2O]+

470.19406

202.5

[M+HCOO]-

532.19500

223.6

[M+CH3COO]-

546.21065

220.4

[M+Na-2H]-

508.17147

209.2

[M]+

487.19625

215.6

[M]-

487.19735

215.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl2629198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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